5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid

C18H13N3O5 — CID 59235591

IUPAC5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESNc1c(C(=O)c2ccccc2)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C18H13N3O5/c19-16-14(15(22)10-4-2-1-3-5-10)9-20-21(16)13-7-11(17(23)24)6-12(8-13)18(25)26/h1-9H,19H2,(H,23,24)(H,25,26)
InChIKeyRDHKWSCDFQRIRJ-UHFFFAOYSA-N
MW351.32 g/mol
LogP2.08
Rot. Bonds5

About 5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid

5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 59235591) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is 5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID59235591
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid
SMILESNc1c(C(=O)c2ccccc2)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C18H13N3O5/c19-16-14(15(22)10-4-2-1-3-5-10)9-20-21(16)13-7-11(17(23)24)6-12(8-13)18(25)26/h1-9H,19H2,(H,23,24)(H,25,26)
InChIKeyRDHKWSCDFQRIRJ-UHFFFAOYSA-N
XLogP2.08
TPSA135.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid (CID 59235591) is 5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid is Nc1c(C(=O)c2ccccc2)cnn1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is RDHKWSCDFQRIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5/c19-16-14(15(22)10-4-2-1-3-5-10)9-20-21(16)13-7-11(17(23)24)6-12(8-13)18(25)26/h1-9H,19H2,(H,23,24)(H,25,26).
What are the key properties of 5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid?
5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 351.32 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-amino-4-benzoylpyrazol-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59235591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).